4-[(4-fluorophenyl)methyl]-1-(5-fluoropyrimidin-2-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 527660
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: N1(C(CN(c2ncc(cn2)F)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)c1ncc(cn1)F
• InChI: InChI=1S/C19H22F2N4O/c1-13(2)17-12-24(19-22-9-16(21)10-23-19)8-7-18(26)25(17)11-14-3-5-15(20)6-4-14/h3-6,9-10,13,17H,7-8,11-12H2,1-2H3
• InChIKey: ZYRIWNXZVXIJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyrimidin-2-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-1-(5-fluoropyrimidin-2-yl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-1-(5-fluoropyrimidin-2-yl)-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3343742
• LogD (pH = 7.4): 3.334393
• Log P: 3.3343933
• 摩尔折射率: 95.9873 cm^3
• 极化性: 35.708717 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4